Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-.68,1.8518,-.7982;3.7095,-.2466,.5963;3.2526,-.4191,-1.586;-3.2528,.4363,-.5742;-2.9475,1.8856,-.1746;-3.8752,-.4148,.5321;-1.5214,2.1962,.3034;-4.143,-1.8756,.1426;-2.9202,-2.7853,.3596;-1.1444,1.3882,1.5438;-1.4353,3.6891,.6199;-5.3244,-2.4378,.926;-1.7203,-2.3891,-.4271;.6787,2.2017,-.7145;-.5365,-2.0674,.1054;.6148,-1.577,-.6462;.4767,-1.478,-2.132;1.6947,-1.1995,.0725;2.9331,-.5978,-.4295;4.9504,.4413,.3422;4.6861,1.9229,.1518;5.8417,.1599,1.5326;-2.3524,-.0379,-.966;-3.9571,.4497,-1.4114;-3.6451,2.2049,.6061;-3.1451,2.5401,-1.0292;-4.8241,.054,.8145;-3.2589,-.3938,1.4363;-4.4018,-1.9075,-.9233;-3.204,-3.8045,.0723;-2.6774,-2.8153,1.4265;-1.8585,1.5675,2.3488;-.1603,1.6644,1.9272;-1.1316,.3173,1.3399;-.4591,3.9769,1.0145;-1.6364,4.2977,-.2647;-2.1742,3.9556,1.3771;-5.1422,-2.3947,2.0029;-5.5196,-3.4806,.6675;-6.2369,-1.8735,.7251;-1.8578,-2.3475,-1.504;1.1793,1.7494,-1.5712;1.1705,1.8376,.1935;.844,3.2832,-.773;-.4196,-2.1175,1.1847;.1526,-2.4323,-2.5503;-.294,-.7461,-2.3854;1.3936,-1.187,-2.6288;1.6456,-1.3057,1.1506;5.4127,.0286,-.5574;4.2257,2.3576,1.041;5.627,2.4449,-.0268;4.0381,2.1203,-.7029;6.8116,.6349,1.3843;6.0146,-.9098,1.6577;5.4161,.5517,2.458; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1452 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 1158 ENuc 1970.1596919772 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.035e-05 Time for diagonalization 0.927 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.741 sec Total time needed 1.704 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-.68,1.8518,-.7982;3.7095,-.2466,.5963;3.2526,-.4191,-1.586;-3.2528,.4363,-.5742;-2.9475,1.8856,-.1746;-3.8752,-.4148,.5321;-1.5214,2.1962,.3034;-4.143,-1.8756,.1426;-2.9202,-2.7853,.3596;-1.1444,1.3882,1.5438;-1.4353,3.6891,.6199;-5.3244,-2.4378,.926;-1.7203,-2.3891,-.4271;.6787,2.2017,-.7145;-.5365,-2.0674,.1054;.6148,-1.577,-.6462;.4767,-1.478,-2.132;1.6947,-1.1995,.0725;2.9331,-.5978,-.4295;4.9504,.4413,.3422;4.6861,1.9229,.1518;5.8417,.1599,1.5326;-2.3524,-.0379,-.966;-3.9571,.4497,-1.4114;-3.6451,2.2049,.6061;-3.1451,2.5401,-1.0292;-4.8241,.054,.8145;-3.2589,-.3938,1.4363;-4.4018,-1.9075,-.9233;-3.204,-3.8045,.0723;-2.6774,-2.8153,1.4265;-1.8585,1.5675,2.3488;-.1603,1.6644,1.9272;-1.1316,.3173,1.3399;-.4591,3.9769,1.0145;-1.6364,4.2977,-.2647;-2.1742,3.9556,1.3771;-5.1422,-2.3947,2.0029;-5.5196,-3.4806,.6675;-6.2369,-1.8735,.7251;-1.8578,-2.3475,-1.504;1.1793,1.7494,-1.5712;1.1705,1.8376,.1935;.844,3.2832,-.773;-.4196,-2.1175,1.1847;.1526,-2.4323,-2.5503;-.294,-.7461,-2.3854;1.3936,-1.187,-2.6288;1.6456,-1.3057,1.1506;5.4127,.0286,-.5573;4.2257,2.3576,1.041;5.627,2.4449,-.0268;4.0381,2.1203,-.7029;6.8116,.6349,1.3843;6.0146,-.9098,1.6577;5.4161,.5517,2.458; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 276.20149999999984 AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-.68,1.8518,-.7982;3.7095,-.2466,.5963;3.2526,-.4191,-1.586;-3.2528,.4363,-.5742;-2.9475,1.8856,-.1746;-3.8752,-.4148,.5321;-1.5214,2.1962,.3034;-4.143,-1.8756,.1426;-2.9202,-2.7853,.3596;-1.1444,1.3882,1.5438;-1.4353,3.6891,.6199;-5.3244,-2.4378,.926;-1.7203,-2.3891,-.4271;.6787,2.2017,-.7145;-.5365,-2.0674,.1054;.6148,-1.577,-.6462;.4767,-1.478,-2.132;1.6947,-1.1995,.0725;2.9331,-.5978,-.4295;4.9504,.4413,.3422;4.6861,1.9229,.1518;5.8417,.1599,1.5326;-2.3524,-.0379,-.966;-3.9571,.4497,-1.4114;-3.6451,2.2049,.6061;-3.1451,2.5401,-1.0292;-4.8241,.054,.8145;-3.2589,-.3938,1.4363;-4.4018,-1.9075,-.9233;-3.204,-3.8045,.0723;-2.6774,-2.8153,1.4265;-1.8585,1.5675,2.3488;-.1603,1.6644,1.9272;-1.1316,.3173,1.3399;-.4591,3.9769,1.0145;-1.6364,4.2977,-.2647;-2.1742,3.9556,1.3771;-5.1422,-2.3947,2.0029;-5.5196,-3.4806,.6675;-6.2369,-1.8735,.7251;-1.8578,-2.3475,-1.504;1.1793,1.7494,-1.5712;1.1705,1.8376,.1935;.844,3.2832,-.773;-.4196,-2.1175,1.1847;.1526,-2.4323,-2.5503;-.294,-.7461,-2.3854;1.3936,-1.187,-2.6288;1.6456,-1.3057,1.1506;5.4127,.0286,-.5574;4.2257,2.3576,1.041;5.627,2.4449,-.0268;4.0381,2.1203,-.7029;6.8116,.6349,1.3843;6.0146,-.9098,1.6577;5.4161,.5517,2.458; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3343 GEPOL Volume 2424.4333 GEPOL Surface-area 1448.6168 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 2.0s -970.28418351 1970.15969198 -2940.44387549 -5233.31984057 2292.87596508 -0.02160791 -1935.88149840 965.59731488 2.00485385 85.999902601246 85.999902601246 171.999805202493 -96.763150377313 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 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37.0758 37.1868 37.2848 37.4622 37.6581 37.7483 37.8384 38.0665 38.2765 38.3441 38.4296 38.5218 38.7020 38.9027 39.0083 39.1809 39.4663 39.5034 39.6447 39.9025 40.0091 40.0761 40.2969 40.4863 40.5444 40.7102 40.7600 40.8238 40.8503 41.1270 41.3273 41.3787 41.4310 41.5595 41.6826 41.8439 41.8916 42.0251 42.0740 42.2379 42.3293 42.3880 42.4479 42.5278 42.7050 42.8543 42.9585 43.0489 43.2067 43.3435 43.5256 43.5609 43.6992 43.8199 43.9642 44.0183 44.0858 44.3249 44.3646 44.4079 44.6446 44.6626 44.7873 44.9658 45.0703 45.1166 45.2057 45.3457 45.4185 45.6805 45.7945 45.8707 45.9407 46.0827 46.1875 46.4066 46.4736 46.5503 46.6537 46.7647 46.9573 47.0165 47.0906 47.2147 47.3118 47.5085 47.5729 47.8839 48.0591 48.2733 48.3088 48.4511 48.7565 49.1153 49.1242 49.3423 49.3726 49.8503 50.0363 50.2018 50.5012 50.7477 50.9091 51.2425 51.4386 51.7918 51.8614 52.1256 52.5020 52.6798 52.9664 53.2733 53.3772 53.7302 54.1672 54.5597 54.6960 55.0161 55.1681 55.6054 55.7773 55.8552 56.0947 56.1716 56.3613 56.7115 57.0038 57.6178 57.7680 58.0577 58.0983 58.4181 58.4878 58.8374 59.4671 59.6061 59.7524 59.8037 60.1360 60.4867 60.6933 60.9878 61.1391 61.2320 61.4135 61.6077 61.9980 62.0682 62.3316 62.5381 62.7743 62.9748 63.1402 63.3610 63.7173 64.0297 64.3085 64.5607 64.6943 64.8582 65.1078 65.3943 65.8272 66.0381 66.4864 66.6495 67.0971 67.5822 67.9026 68.3575 68.8354 68.9408 69.5069 69.6332 70.1213 70.2822 70.5234 70.6673 70.8941 71.0503 71.1908 71.3179 71.7031 71.8947 72.0612 72.1772 72.3966 72.4728 72.5224 72.7298 72.8996 73.0502 73.2047 73.2408 73.6370 73.9444 74.0392 74.1926 74.3583 74.5309 74.7116 74.9997 75.1405 75.3251 75.4670 75.6263 75.6568 76.0238 76.3069 76.4517 76.6467 77.0167 77.0981 77.3093 77.4481 77.6801 77.8310 77.9124 78.0080 78.2223 78.4895 78.5768 78.6736 78.9498 79.0552 79.0966 79.2329 79.3609 79.4255 79.4874 79.6582 79.8504 79.9520 80.0240 80.1258 80.3167 80.4025 80.4788 80.7457 80.8297 80.9733 81.1857 81.2102 81.4669 81.5540 81.7668 81.8698 81.9441 82.1108 82.2680 82.3615 82.4929 82.5845 82.7062 82.9928 83.0791 83.2827 83.4007 83.4631 83.6835 83.7813 83.9250 84.1314 84.1699 84.3415 84.3916 84.5256 84.6166 84.8179 85.0074 85.1579 85.2346 85.3796 85.5157 85.5393 85.6578 85.7307 85.7990 85.9488 86.0933 86.1280 86.4364 86.5215 86.7728 86.8557 86.9738 87.1227 87.2534 87.5270 87.5656 87.6558 87.7027 87.8931 87.9750 88.0135 88.1633 88.2455 88.3251 88.6460 88.7155 88.7785 88.8481 89.0040 89.1257 89.1595 89.2770 89.5814 89.7399 90.0981 90.1418 90.2509 90.4681 90.5844 90.7159 90.9176 90.9944 91.1267 91.3855 91.5260 91.5974 91.7071 91.8686 92.0567 92.2533 92.3313 92.4376 92.4837 92.6271 92.7648 92.9381 93.1181 93.2497 93.2730 93.3944 93.4101 93.4899 93.7999 93.8615 94.0749 94.1531 94.1779 94.4705 94.6636 94.7038 94.7659 94.8472 94.9529 95.1013 95.2807 95.3323 95.6220 95.7491 95.8622 96.0693 96.2060 96.3178 96.5446 96.7219 96.8502 96.9737 97.1682 97.3230 97.4101 97.4919 97.5234 97.6783 97.8796 97.9709 98.1043 98.2419 98.2751 98.4033 98.5612 98.6787 98.7232 98.9363 99.0650 99.1418 99.2765 99.4112 99.4397 99.7554 99.9010 99.9786 100.2374 100.3662 100.4126 100.5559 100.6645 100.7787 101.0796 101.1056 101.1714 101.5160 101.6624 101.9871 102.0742 102.2085 102.5026 102.5707 102.8056 102.8772 103.0258 103.0640 103.2751 103.3903 103.5688 103.8066 103.9551 104.0486 104.3238 104.5565 104.6653 104.7108 104.9051 105.2109 105.2571 105.3003 105.3769 105.5402 105.7304 105.8596 105.9425 106.2854 106.4560 106.6263 106.6965 106.9129 107.1464 107.2239 107.3673 107.5561 107.6717 107.8798 108.0024 108.1705 108.2029 108.2635 108.4592 108.6820 108.8263 108.8929 109.2254 109.2619 109.4117 109.7536 109.7820 109.8683 110.0941 110.2514 110.3008 110.4559 110.5027 110.6923 110.8007 110.9211 111.0383 111.2655 111.3348 111.5125 111.6611 111.7115 111.9451 112.0957 112.2154 112.3935 112.4517 112.6807 112.7361 112.9344 113.1257 113.2663 113.2862 113.4880 113.6918 113.7334 113.7768 113.9590 114.1344 114.2502 114.3812 114.4258 114.6247 114.7535 114.8477 114.8885 115.0874 115.1456 115.2853 115.4714 115.6241 115.7493 115.7755 115.8864 116.1384 116.2012 116.2761 116.4141 116.5369 116.5901 116.7861 116.9677 117.0732 117.1219 117.2103 117.4196 117.4891 117.5553 117.7114 117.8897 117.9996 118.0935 118.2384 118.3364 118.6154 118.7544 119.0154 119.1528 119.4208 119.5177 119.6647 119.8096 119.8186 120.1327 120.1830 120.3548 120.4751 120.5686 120.6827 120.9364 121.0666 121.1828 121.3808 121.4147 121.5863 121.6639 121.8832 121.9758 122.2979 122.5273 122.6919 122.8288 122.9625 123.0343 123.2362 123.3748 123.5159 123.7254 123.7988 123.9776 124.2379 124.4676 124.5368 124.8378 125.0191 125.1207 125.3283 125.6754 125.7283 125.8451 125.9599 126.3403 126.6272 126.8979 127.0999 127.1675 127.8356 128.0286 128.0664 128.2329 128.3285 128.5183 128.7241 128.7815 129.1308 129.3872 129.4697 129.6950 129.7570 130.0201 130.1050 130.2132 130.6504 130.8630 131.1486 131.2017 131.3738 131.5248 131.8441 131.9417 132.1812 132.4096 132.4855 132.7162 132.8554 132.9554 133.0686 133.2153 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